methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C21H18INO5S — CID 126127480

About methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126127480) has the molecular formula C21H18INO5S and a molecular weight of 523.35 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126127480
• Molecular Formula: C21H18INO5S
• Molecular Weight: 523.35 g/mol
• Exact Mass: 523.00
• IUPAC Name: methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O
• InChI: InChI=1S/C21H18INO5S/c1-13(20(25)27-2)23-19(24)18(29-21(23)26)11-14-5-9-17(10-6-14)28-12-15-3-7-16(22)8-4-15/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1
• InChIKey: WRNPTMADMODBJX-VBEHJTROSA-N
• XLogP: 4.47
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.35
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126127480) is methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O.

What is the InChIKey of methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is WRNPTMADMODBJX-VBEHJTROSA-N. The full InChI is InChI=1S/C21H18INO5S/c1-13(20(25)27-2)23-19(24)18(29-21(23)26)11-14-5-9-17(10-6-14)28-12-15-3-7-16(22)8-4-15/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1.

What are the key properties of methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 523.35 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126127480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).